(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one

C21H28O2 — CID 22846453

IUPAC(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O
InChIInChI=1S/C21H28O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h8,10-11,15-17,23H,1,5-7,9,12H2,2-4H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyXTLBEGCTJBSCHX-OBQKJFGGSA-N
MW312.45 g/mol
LogP4.21
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22846453) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID22846453
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O
InChIInChI=1S/C21H28O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h8,10-11,15-17,23H,1,5-7,9,12H2,2-4H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyXTLBEGCTJBSCHX-OBQKJFGGSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one (CID 22846453) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XTLBEGCTJBSCHX-OBQKJFGGSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h8,10-11,15-17,23H,1,5-7,9,12H2,2-4H3/t15-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 312.45 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22846453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).